72065
  -OEChem-05042416122D

 31 31  0     1  0  0  0  0  0999 V2000
    2.6200    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2540   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    1.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    1.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAAAQAAFIAAAAAGIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-hydroxycyclohexyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-hydroxycyclohexyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-hydroxycyclohexyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-hydroxycyclohexyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-oxidanylcyclohexyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-hydroxycyclohexyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NIVFTEMPSCMWDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
186.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
186.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)C1(CCCCC1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)C1(CCCCC1)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  11  3

$$$$